ACCESSION: MSBNK-EPA-ENTACT_AGILENT000009
RECORD_TITLE: 4-Isopropylbenzenesulfonic acid; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 4-Isopropylbenzenesulfonic acid
CH$NAME: DTXSID1044932
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₂O₃S
CH$EXACT_MASS: 200.0507149797
CH$SMILES: CC(C)C1C=CC(=CC=1)S(O)(=O)=O
CH$IUPAC: InChI=1S/C9H12O3S/c1-7(2)8-3-5-9(6-4-8)13(10,11)12/h3-7H,1-2H3,(H,10,11,12)
CH$LINK: CAS 16066-35-6
CH$LINK: INCHIKEY CVLHGLWXLDOELD-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:6640

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 199.043438528
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0059-7900000000-47b368621254ceedb3f1
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  79.957363 99.999995 999
  79.990378 5.151229 51
  80.965188 1.157304 11
  119.050238 44.578768 445
  155.988663 2.434646 24
  183.012138 86.972624 868
  184.019963 1.895952 18
//